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trimethylsilyl 2-hydroxybenzoate structure
trimethylsilyl 2-hydroxybenzoate structure

trimethylsilyl 2-hydroxybenzoate

Iupac Name:1-phosphono-N,N-bis(phosphonomethyl)methanamine oxide
CAS No.:15834-10-3
Molecular Weight:166.53276
1. Names and Identifiers
1.1 Name
trimethylsilyl 2-hydroxybenzoate
1.2 Synonyms

Benzoic acid,2-hydroxy-,trimethylsilyl ester Trimethylsilylsalicylat

1.3 CAS No.
15834-10-3
1.4 CID
9858035
1.5 Molecular Formula
C21H45BROSI (isomer)
1.6 Inchi
InChI=1S/C3H12NO10P3/c5-4(1-15(6,7)8,2-16(9,10)11)3-17(12,13)14/h1-3H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)
1.7 InChkey
RJDKJZWFJWJOOI-UHFFFAOYSA-N
1.8 Canonical Smiles
C([N+](CP(=O)(O)O)(CP(=O)(O)O)[O-])P(=O)(O)O
1.9 Isomers Smiles
C([N+](CP(=O)(O)O)(CP(=O)(O)O)[O-])P(=O)(O)O
2. 3D Conformer
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:166.53276g/mol
  • Molecular Formula:C21H45BROSI
  • Exact Mass:164.989401
  • Monoisotopic Mass:164.989401
  • Complexity:73.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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[nitrilotris(methylene)]trisphosphonic acid N-oxide
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[nitrilotris(methylene)]trisphosphonic acid N-oxide
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